Advanced Materials

Materials Theory and Simulation

ORNL conducts a broad range of theoretical research in the physical sciences with over 60 staff members and additional students, post-doctoral associates and visitors. This work is tightly integrated with experimental programs and is committed to making effective use of modern theory and advanced computation to progress core science and technology. Efforts include a full range of theory activities, ranging from basic science aimed at providing the fundamental basis for long-term solutions to our energy problems, to near-term work addressing our nation's most pressing energy and security needs. Work is highlighted by:

Easy phase transitions spur high piezoelectric responsesJuly 14, 2015 — Theoretical calculations, based on newly obtained experimental geometries in strained BiFeO3 thin films, predict an almost barrierless transition between co-existing phases. This facile transition provides insight into the origin of the high electromechanical responses found in coexisting phases in this Pb-free material.

New model predicts formation of stable high-entropy alloysApril 09, 2015 — Researchers devised a model that can predict which combinations of 5 or more elements will form new “high-entropy alloys.” This work, which utilizes values obtained from data mining of high-throughput calculations of binary compounds, requires no experimental or empirically derived input and advances capabilities for “materials by design.